4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

C14H21NO2S — CID 107656607

IUPAC4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCCOCC(C)C
InChIInChI=1S/C14H21NO2S/c1-10(2)9-16-6-7-17-13-8-12(14(15)18)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,18)
InChIKeyJZGBRMVJCDZJMR-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.68
Rot. Bonds7

About 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (PubChem CID 107656607) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
PubChem CID107656607
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCCOCC(C)C
InChIInChI=1S/C14H21NO2S/c1-10(2)9-16-6-7-17-13-8-12(14(15)18)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,18)
InChIKeyJZGBRMVJCDZJMR-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
CID 106447647
3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
CID 107656524
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
CID 107656566
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide
CID 114098075
4,6-dimethyl-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
CID 106447664

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (CID 107656607) is 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCCOCC(C)C.
What is the InChIKey of 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is JZGBRMVJCDZJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)9-16-6-7-17-13-8-12(14(15)18)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,18).
What are the key properties of 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 267.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107656607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).